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	hartrees
Energy at 0K	-192.578700
Energy at 298.15K	-192.580185
HF Energy	-192.366830
Nuclear repulsion energy	121.739962

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3174	3013	0.00
2	A₁	1961	1861	0.00
3	A₁	1477	1402	0.00
4	A₁	757	718	0.00
5	B₁	704	668	0.00
6	B₂	3173	3012	3.08
7	B₂	2234	2120	117.14
8	B₂	1541	1463	4.26
9	B₂	1345	1277	8.92
10	E	3251	3086	2.05
10	E	3251	3086	2.05
11	E	1033	980	0.23
11	E	1033	980	0.23
12	E	851	808	57.44
12	E	851	808	57.44
13	E	534	507	0.00
13	E	534	507	0.00
14	E	343	325	0.15
14	E	343	325	0.15
15	E	159	151	2.68
15	E	159	151	2.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	0.000	1.281
C3	0.000	0.000	-1.281
C4	0.000	0.000	2.598
C5	0.000	0.000	-2.598
H6	0.000	0.926	3.165
H7	0.000	-0.926	3.165
H8	0.926	0.000	-3.165
H9	-0.926	0.000	-3.165

	C1	C2	C3	C4	C5	H6	H7	H8	H9
C1		1.2807	1.2807	2.5976	2.5976	3.2979	3.2979	3.2979	3.2979
C2	1.2807		2.5615	1.3168	3.8783	2.0998	2.0998	4.5413	4.5413
C3	1.2807	2.5615		3.8783	1.3168	4.5413	4.5413	2.0998	2.0998
C4	2.5976	1.3168	3.8783		5.1951	1.0864	1.0864	5.8366	5.8366
C5	2.5976	3.8783	1.3168	5.1951		5.8366	5.8366	1.0864	1.0864
H6	3.2979	2.0998	4.5413	1.0864	5.8366		1.8528	6.4643	6.4643
H7	3.2979	2.0998	4.5413	1.0864	5.8366	1.8528		6.4643	6.4643
H8	3.2979	4.5413	2.0998	5.8366	1.0864	6.4643	6.4643		1.8528
H9	3.2979	4.5413	2.0998	5.8366	1.0864	6.4643	6.4643	1.8528

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	H6	121.492
C2	C4	H7	121.492	C3	C5	H8	121.492
C3	C5	H9	121.492	H6	C4	H7	117.017
H8	C5	H9	117.017

All results from a given calculation for C₅H₄ (pentatetraene)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.602
2	C	-0.096
3	C	-0.096
4	C	-0.577
5	C	-0.577
6	H	0.186
7	H	0.186
8	H	0.186
9	H	0.186

<r²>	160.836
(<r²>)^1/2	12.682

All results from a given calculation for C5H4 (pentatetraene)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₄ (pentatetraene)